API and parent drug

Relebactam

CAS 1174018-99-5 · C12H20N4O6S · 1 related records

01API identity and structure

2D structurePubChem CID 44129647
2D structure: Relebactam, CAS 1174018-99-5
Structure of Relebactam (CAS 1174018-99-5). LazyChem record. Source identity: PubChem CID 44129647. Confirm the identifiers before analytical use.Download structure image
API / medicine nameRelebactam
CAS RN1174018-99-5
PubChem CID44129647
Molecular formulaC12H20N4O6S
Molecular weight348.38 g/mol
IUPAC name[(2S,5R)-7-oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
Defined stereocentres2
Unassigned stereocentres0
SMILESC1C[C@H](N2C[C@@H]1N(C2=O)OS(=O)(=O)O)C(=O)NC3CCNCC3
InChINot listed
InChIKeySMOBCLHAZXOKDQ-ZJUUUORDSA-N

02Stereochemistry

The published structure contains 2 defined and 0 unassigned tetrahedral stereocentres. The exact wedge-and-dash depiction is shown above.

Defined stereocentres22D structure
Unassigned stereocentres02D structure
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 4Before symmetry reduction

Published same-connectivity configurations

1 record

These records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.

No additional structure-linked configuration with the same connectivity is currently present in the LazyChem dataset.

Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.

03Structural nitrosamine screen

Record-level resultNo candidate is published

No record-level structural candidate is currently published for this identity.

This result does not predict manufacturing conditions, formation, analytical findings or absence of risk. A process-specific assessment is required.

04India status for this compound

The result below applies only to this exact compound identity and CAS number.

NDPS / RCSNOT FOUND IN REVIEWED ENTRIESNo exact reviewed identity entry was found. Generic, class, analogue, salt and isomer provisions were not evaluated. Confirm the current official schedule before a regulatory decision.
SCOMETNOT FOUND IN REVIEWED CAS ENTRIESCAS 1174018-99-5 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

06Sources